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dc.contributor.authorPulgar Rubio, Antonio-
dc.coverage.spatialES Barcelona-
dc.date.accessioned2022-10-08T10:37:38Z-
dc.date.available2022-11-21T12:58:29Z-
dc.date.created2022-10-08T12:37:36.513+02:00-
dc.date.issued2022-10-08T12:37:36.513+02:00-
dc.identifier.urihttps://iochem-bd.bsc.es/browse/handle/100/244332-
dc.descriptionORCA wb97x-d3 def2-TZVPP single point calculation of ametoctradin CONF1007 in gas-
dc.publisherBarcelona Supercomputing Center-
dc.rightsCC BY 4.0 (c) Barcelona Supercomputing Center, 2022-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.titleametoctradin_CONF1007_gas-
dc.typedataset-
dc.date.updated2022-10-08T10:37:38Z-
cml.program.nameOrcaen
cml.program.version5.0.2en
cml.program.otherRELEASEen
cml.basissetdef2-TZVPPen
cml.multiplicity1en
cml.spintypeRestricteden
cml.charge0en
cml.energy.value-860.51127531en
cml.energy.unitsEhen
cml.formula.genericC15H25N5en
cml.calculationtypeSingle pointen
cml.hassolventfalseen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
Appears in Collections:C4_C8_Fungicide - DOI: 10.19061/iochem-bd-6-174



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